Phase 8g-v3-lite — pocket-max-φ resample
Generated by phase8g_v3_pocket_max_phi.py. Resamples existing Phase 8g-v2 (CONHOH) and Phase 7i (CONHOMe) APBS potential.dx grids inside the same 12³ Å pocket box. Pose-independent answer to: is the off-target FAIL pose-driven (re-dock can fix) or residue-driven (head must change)?
CONHOH — verdict FAIL (margin -5.24 kT/e)
| Receptor | pocket_top10 φ | pocket_max φ | pose-anion ⟨φ⟩ | Δ(pose ↔ argmax) Å |
|---|---|---|---|---|
| STRC_E1659A_K1141 | +29.95 | +141.48 | +2.51 | 5.95 |
| TRPM4_8RD9 | +24.03 | +132.10 | +9.36 | 6.58 |
| KCNQ4_7BYM | +15.35 | +125.55 | +0.91 | 6.96 |
| TMEM16A_7ZK3 | +35.19 | +137.91 | +4.89 | 9.12 |
| Cx50_via_Cx36_8QOJ | +16.20 | +82.81 | -3.02 | 4.95 |
Pocket top-10% ranking (high → low): TMEM16A_7ZK3 +35.19 STRC_E1659A_K1141 +29.95 TRPM4_8RD9 +24.03 Cx50_via_Cx36_8QOJ +16.20 KCNQ4_7BYM +15.35
CONHOMe — verdict FAIL (margin -2.49 kT/e)
| Receptor | pocket_top10 φ | pocket_max φ | pose-anion ⟨φ⟩ | Δ(pose ↔ argmax) Å |
|---|---|---|---|---|
| STRC_E1659A_K1141 | +21.90 | +121.49 | +2.48 | 6.00 |
| TRPM4_8RD9 | +24.39 | +127.22 | +6.12 | 6.65 |
| KCNQ4_7BYM | +12.77 | +108.13 | +1.12 | 8.28 |
| TMEM16A_7ZK3 | +15.54 | +132.57 | +4.27 | 6.29 |
| Cx50_via_Cx36_8QOJ | +16.83 | +79.95 | -3.55 | 3.35 |
Pocket top-10% ranking (high → low): TRPM4_8RD9 +24.39 STRC_E1659A_K1141 +21.90 Cx50_via_Cx36_8QOJ +16.83 TMEM16A_7ZK3 +15.54 KCNQ4_7BYM +12.77